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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:40:05 UTC

Update Date

2022-03-07 02:57:11 UTC

HMDB ID

HMDB0041746

Secondary Accession Numbers

HMDB41746

Metabolite Identification

Common Name

Irisolidone 7-O-glucuronide

Description

Irisolidone 7-O-glucuronide belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one. Based on a literature review very few articles have been published on Irisolidone 7-O-glucuronide.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02271201312D          

 35 38  0  0  0  0            999 V2000
   -1.2764    1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5619    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5619    0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2764    0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9909    0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9909    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1525    1.7089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8670    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8670    0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1525    0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5815    0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2959    0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0104    0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0104   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2959   -1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5815   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7249   -1.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7249   -2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1525   -0.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2764   -0.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7053    0.0589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4198    0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7053    1.7089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9909    2.9464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9909    3.7714    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7053    4.1839    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4198    3.7714    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4198    2.9464    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7053    2.5339    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1343    2.5339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1343    4.1839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7053    5.0089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2764    4.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2764    5.0089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5619    3.7714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
 10  3  1  0  0  0  0
  2  3  1  0  0  0  0
  7  2  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 16 11  2  0  0  0  0
 12 11  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 10 19  2  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
 21 22  1  0  0  0  0
  6 23  1  0  0  0  0
 29 23  1  1  0  0  0
 24 25  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 25 33  1  1  0  0  0
 26 27  1  0  0  0  0
 26 32  1  6  0  0  0
 27 28  1  0  0  0  0
 27 31  1  1  0  0  0
 28 29  1  0  0  0  0
 28 30  1  6  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
M  END

HMDB0041746
     RDKit          3D
Irisolidone 7-O-glucuronide
 57 60  0  0  0  0  0  0  0  0999 V2000
   10.0458    0.6266    0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1154    0.7748    1.1025 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7634    0.7937    0.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3287    0.6707   -0.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0018    0.6829   -0.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0290    0.8256    0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6252    0.8495   -0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0977    1.6017   -1.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8140    1.6089   -1.4761 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9485    0.9103   -0.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4054    0.9542   -1.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3205    0.1996   -0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.2961   -0.6788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8237   -0.1356   -0.3135 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3339   -1.0508   -1.2784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6062   -1.4670   -1.0028 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5687   -1.1788   -2.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7680   -1.5224   -1.9388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2372   -0.5615   -3.2802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1907   -0.9974    0.2851 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8092   -1.8230    1.3675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9918    0.4538    0.5768 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1539    1.2090    0.5037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8962    0.9747   -0.3260 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3679    2.1732    0.1210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8134   -0.5537    0.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6891   -1.3045    1.4692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9443   -2.6757    1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5083   -0.6116    1.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9576   -1.3854    2.0856 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4069    0.1462    0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474    0.1151    0.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1414   -0.6110    1.5392 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4588    0.9488    1.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7926    0.9354    1.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8553    1.4522   -0.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8299   -0.3496   -0.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0703    0.6810    0.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1089    0.5583   -1.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6688    0.5857   -1.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8221    2.1808   -1.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7338    1.5664   -1.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8909   -0.7105    0.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5684   -2.5957   -0.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6275    0.3685   -3.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3075   -1.1561    0.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7477   -1.3234    2.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5734    0.5163    1.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2102    1.8317    1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2680    1.1464   -1.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5831    2.3157    1.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7840   -2.8792    0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0200   -2.8628    1.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3653   -3.3831    1.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2865   -1.9106    2.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6838    1.0609    2.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0922    1.0349    2.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 12 26  2  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 32 33  2  0
  6 34  1  0
 34 35  2  0
 35  3  1  0
 32  7  1  0
 31 10  1  0
 24 14  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  5 40  1  0
  8 41  1  0
 11 42  1  0
 14 43  1  1
 16 44  1  1
 19 45  1  0
 20 46  1  6
 21 47  1  0
 22 48  1  1
 23 49  1  0
 24 50  1  6
 25 51  1  0
 28 52  1  0
 28 53  1  0
 28 54  1  0
 30 55  1  0
 34 56  1  0
 35 57  1  0
M  END


  Mrv0541 02271201312D          

 35 38  0  0  0  0            999 V2000
   -1.2764    1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5619    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5619    0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2764    0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9909    0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9909    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1525    1.7089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8670    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8670    0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1525    0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5815    0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2959    0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0104    0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0104   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2959   -1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5815   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7249   -1.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7249   -2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1525   -0.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2764   -0.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7053    0.0589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4198    0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7053    1.7089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9909    2.9464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9909    3.7714    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7053    4.1839    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4198    3.7714    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4198    2.9464    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7053    2.5339    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1343    2.5339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1343    4.1839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7053    5.0089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2764    4.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2764    5.0089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5619    3.7714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
 10  3  1  0  0  0  0
  2  3  1  0  0  0  0
  7  2  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 16 11  2  0  0  0  0
 12 11  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 10 19  2  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
 21 22  1  0  0  0  0
  6 23  1  0  0  0  0
 29 23  1  1  0  0  0
 24 25  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 25 33  1  1  0  0  0
 26 27  1  0  0  0  0
 26 32  1  6  0  0  0
 27 28  1  0  0  0  0
 27 31  1  1  0  0  0
 28 29  1  0  0  0  0
 28 30  1  6  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041746

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C=C1)C1=COC2=CC(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=C(OC)C(O)=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H22O12/c1-31-10-5-3-9(4-6-10)11-8-33-12-7-13(20(32-2)16(25)14(12)15(11)24)34-23-19(28)17(26)18(27)21(35-23)22(29)30/h3-8,17-19,21,23,25-28H,1-2H3,(H,29,30)/t17-,18-,19+,21-,23+/m0/s1

> <INCHI_KEY>
IOKMQETVPIUDOP-VLXBDIDVSA-N

> <FORMULA>
C23H22O12

> <MOLECULAR_WEIGHT>
490.4136

> <EXACT_MASS>
490.111126168

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
47.171397841517674

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-6-methoxy-3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.18

> <JCHEM_LOGP>
1.1173016246666676

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.057408048196598

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7045558745388556

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686827993309775

> <JCHEM_POLAR_SURFACE_AREA>
181.44

> <JCHEM_REFRACTIVITY>
114.64019999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-6-methoxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041746
     RDKit          3D
Irisolidone 7-O-glucuronide
 57 60  0  0  0  0  0  0  0  0999 V2000
   10.0458    0.6266    0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1154    0.7748    1.1025 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7634    0.7937    0.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3287    0.6707   -0.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0018    0.6829   -0.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0290    0.8256    0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6252    0.8495   -0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0977    1.6017   -1.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8140    1.6089   -1.4761 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9485    0.9103   -0.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4054    0.9542   -1.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3205    0.1996   -0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.2961   -0.6788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8237   -0.1356   -0.3135 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3339   -1.0508   -1.2784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6062   -1.4670   -1.0028 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5687   -1.1788   -2.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7680   -1.5224   -1.9388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2372   -0.5615   -3.2802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1907   -0.9974    0.2851 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8092   -1.8230    1.3675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9918    0.4538    0.5768 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1539    1.2090    0.5037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8962    0.9747   -0.3260 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3679    2.1732    0.1210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8134   -0.5537    0.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6891   -1.3045    1.4692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9443   -2.6757    1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5083   -0.6116    1.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9576   -1.3854    2.0856 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4069    0.1462    0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474    0.1151    0.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1414   -0.6110    1.5392 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4588    0.9488    1.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7926    0.9354    1.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8553    1.4522   -0.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8299   -0.3496   -0.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0703    0.6810    0.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1089    0.5583   -1.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6688    0.5857   -1.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8221    2.1808   -1.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7338    1.5664   -1.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8909   -0.7105    0.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5684   -2.5957   -0.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6275    0.3685   -3.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3075   -1.1561    0.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7477   -1.3234    2.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5734    0.5163    1.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2102    1.8317    1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2680    1.1464   -1.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5831    2.3157    1.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7840   -2.8792    0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0200   -2.8628    1.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3653   -3.3831    1.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2865   -1.9106    2.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6838    1.0609    2.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0922    1.0349    2.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 12 26  2  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 32 33  2  0
  6 34  1  0
 34 35  2  0
 35  3  1  0
 32  7  1  0
 31 10  1  0
 24 14  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  5 40  1  0
  8 41  1  0
 11 42  1  0
 14 43  1  1
 16 44  1  1
 19 45  1  0
 20 46  1  6
 21 47  1  0
 22 48  1  1
 23 49  1  0
 24 50  1  6
 25 51  1  0
 28 52  1  0
 28 53  1  0
 28 54  1  0
 30 55  1  0
 34 56  1  0
 35 57  1  0
M  END

HEADER    PROTEIN                                 27-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-FEB-12         0                                  
HETATM    1  C   UNK     0      -2.383   3.190   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.049   2.420   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.049   0.880   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.383   0.110   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.716   0.880   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.716   2.420   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.285   3.190   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.618   2.420   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.618   0.880   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.285   0.110   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.952   0.110   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.286   0.880   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.619   0.110   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.619  -1.430   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.286  -2.200   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.952  -1.430   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.953  -2.200   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.953  -3.740   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.285  -1.430   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -2.383  -1.430   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -5.050   0.110   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -6.384   0.880   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -5.050   3.190   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -3.716   5.500   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -3.716   7.040   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.050   7.810   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.384   7.040   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.384   5.500   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.050   4.730   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -7.717   4.730   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -7.717   7.810   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -5.050   9.350   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.383   7.810   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.383   9.350   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -1.049   7.040   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3    7                                                  
CONECT    3    4   10    2                                                  
CONECT    4    3    5   20                                                  
CONECT    5    4    6   21                                                  
CONECT    6    1    5   23                                                  
CONECT    7    2    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    3    9   19                                                  
CONECT   11    9   16   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   11   15                                                       
CONECT   17   14   18                                                       
CONECT   18   17                                                            
CONECT   19   10                                                            
CONECT   20    4                                                            
CONECT   21    5   22                                                       
CONECT   22   21                                                            
CONECT   23    6   29                                                       
CONECT   24   25   29                                                       
CONECT   25   24   26   33                                                  
CONECT   26   25   27   32                                                  
CONECT   27   26   28   31                                                  
CONECT   28   27   29   30                                                  
CONECT   29   23   24   28                                                  
CONECT   30   28                                                            
CONECT   31   27                                                            
CONECT   32   26                                                            
CONECT   33   25   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

COMPND    HMDB0041746
HETATM    1  C1  UNL     1      10.046   0.627   0.055  1.00  0.00           C  
HETATM    2  O1  UNL     1       9.115   0.775   1.103  1.00  0.00           O  
HETATM    3  C2  UNL     1       7.763   0.794   0.795  1.00  0.00           C  
HETATM    4  C3  UNL     1       7.329   0.671  -0.508  1.00  0.00           C  
HETATM    5  C4  UNL     1       6.002   0.683  -0.869  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.029   0.826   0.115  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.625   0.850  -0.186  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.098   1.602  -1.223  1.00  0.00           C  
HETATM    9  O2  UNL     1       1.814   1.609  -1.476  1.00  0.00           O  
HETATM   10  C8  UNL     1       0.949   0.910  -0.771  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.405   0.954  -1.083  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.321   0.200  -0.319  1.00  0.00           C  
HETATM   13  O3  UNL     1      -2.600   0.296  -0.679  1.00  0.00           O  
HETATM   14  C11 UNL     1      -3.824  -0.136  -0.314  1.00  0.00           C  
HETATM   15  O4  UNL     1      -4.334  -1.051  -1.278  1.00  0.00           O  
HETATM   16  C12 UNL     1      -5.606  -1.467  -1.003  1.00  0.00           C  
HETATM   17  C13 UNL     1      -6.569  -1.179  -2.100  1.00  0.00           C  
HETATM   18  O5  UNL     1      -7.768  -1.522  -1.939  1.00  0.00           O  
HETATM   19  O6  UNL     1      -6.237  -0.562  -3.280  1.00  0.00           O  
HETATM   20  C14 UNL     1      -6.191  -0.997   0.285  1.00  0.00           C  
HETATM   21  O7  UNL     1      -5.809  -1.823   1.367  1.00  0.00           O  
HETATM   22  C15 UNL     1      -5.992   0.454   0.577  1.00  0.00           C  
HETATM   23  O8  UNL     1      -7.154   1.209   0.504  1.00  0.00           O  
HETATM   24  C16 UNL     1      -4.896   0.975  -0.326  1.00  0.00           C  
HETATM   25  O9  UNL     1      -4.368   2.173   0.121  1.00  0.00           O  
HETATM   26  C17 UNL     1      -0.813  -0.554   0.712  1.00  0.00           C  
HETATM   27  O10 UNL     1      -1.689  -1.304   1.469  1.00  0.00           O  
HETATM   28  C18 UNL     1      -1.944  -2.676   1.128  1.00  0.00           C  
HETATM   29  C19 UNL     1       0.508  -0.612   1.037  1.00  0.00           C  
HETATM   30  O11 UNL     1       0.958  -1.385   2.086  1.00  0.00           O  
HETATM   31  C20 UNL     1       1.407   0.146   0.267  1.00  0.00           C  
HETATM   32  C21 UNL     1       2.747   0.115   0.561  1.00  0.00           C  
HETATM   33  O12 UNL     1       3.141  -0.611   1.539  1.00  0.00           O  
HETATM   34  C22 UNL     1       5.459   0.949   1.420  1.00  0.00           C  
HETATM   35  C23 UNL     1       6.793   0.935   1.771  1.00  0.00           C  
HETATM   36  H1  UNL     1       9.855   1.452  -0.685  1.00  0.00           H  
HETATM   37  H2  UNL     1       9.830  -0.350  -0.449  1.00  0.00           H  
HETATM   38  H3  UNL     1      11.070   0.681   0.460  1.00  0.00           H  
HETATM   39  H4  UNL     1       8.109   0.558  -1.277  1.00  0.00           H  
HETATM   40  H5  UNL     1       5.669   0.586  -1.895  1.00  0.00           H  
HETATM   41  H6  UNL     1       3.822   2.181  -1.805  1.00  0.00           H  
HETATM   42  H7  UNL     1      -0.734   1.566  -1.907  1.00  0.00           H  
HETATM   43  H8  UNL     1      -3.891  -0.710   0.630  1.00  0.00           H  
HETATM   44  H9  UNL     1      -5.568  -2.596  -0.944  1.00  0.00           H  
HETATM   45  H10 UNL     1      -6.627   0.369  -3.454  1.00  0.00           H  
HETATM   46  H11 UNL     1      -7.308  -1.156   0.209  1.00  0.00           H  
HETATM   47  H12 UNL     1      -5.748  -1.323   2.210  1.00  0.00           H  
HETATM   48  H13 UNL     1      -5.573   0.516   1.624  1.00  0.00           H  
HETATM   49  H14 UNL     1      -7.210   1.832   1.277  1.00  0.00           H  
HETATM   50  H15 UNL     1      -5.268   1.146  -1.357  1.00  0.00           H  
HETATM   51  H16 UNL     1      -4.583   2.316   1.060  1.00  0.00           H  
HETATM   52  H17 UNL     1      -1.784  -2.879   0.069  1.00  0.00           H  
HETATM   53  H18 UNL     1      -3.020  -2.863   1.391  1.00  0.00           H  
HETATM   54  H19 UNL     1      -1.365  -3.383   1.741  1.00  0.00           H  
HETATM   55  H20 UNL     1       0.286  -1.911   2.625  1.00  0.00           H  
HETATM   56  H21 UNL     1       4.684   1.061   2.186  1.00  0.00           H  
HETATM   57  H22 UNL     1       7.092   1.035   2.808  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3
CONECT    3    4    4   35
CONECT    4    5   39
CONECT    5    6    6   40
CONECT    6    7   34
CONECT    7    8    8   32
CONECT    8    9   41
CONECT    9   10
CONECT   10   11   11   31
CONECT   11   12   42
CONECT   12   13   26   26
CONECT   13   14
CONECT   14   15   24   43
CONECT   15   16
CONECT   16   17   20   44
CONECT   17   18   18   19
CONECT   19   45
CONECT   20   21   22   46
CONECT   21   47
CONECT   22   23   24   48
CONECT   23   49
CONECT   24   25   50
CONECT   25   51
CONECT   26   27   29
CONECT   27   28
CONECT   28   52   53   54
CONECT   29   30   31   31
CONECT   30   55
CONECT   31   32
CONECT   32   33   33
CONECT   34   35   35   56
CONECT   35   57
END

HMDB0041746
     RDKit          3D
Irisolidone 7-O-glucuronide
 57 60  0  0  0  0  0  0  0  0999 V2000
   10.0458    0.6266    0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1154    0.7748    1.1025 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7634    0.7937    0.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3287    0.6707   -0.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0018    0.6829   -0.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0290    0.8256    0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6252    0.8495   -0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0977    1.6017   -1.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8140    1.6089   -1.4761 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9485    0.9103   -0.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4054    0.9542   -1.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3205    0.1996   -0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.2961   -0.6788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8237   -0.1356   -0.3135 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3339   -1.0508   -1.2784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6062   -1.4670   -1.0028 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5687   -1.1788   -2.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7680   -1.5224   -1.9388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2372   -0.5615   -3.2802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1907   -0.9974    0.2851 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8092   -1.8230    1.3675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9918    0.4538    0.5768 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1539    1.2090    0.5037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8962    0.9747   -0.3260 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3679    2.1732    0.1210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8134   -0.5537    0.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6891   -1.3045    1.4692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9443   -2.6757    1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5083   -0.6116    1.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9576   -1.3854    2.0856 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4069    0.1462    0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474    0.1151    0.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1414   -0.6110    1.5392 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4588    0.9488    1.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7926    0.9354    1.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8553    1.4522   -0.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8299   -0.3496   -0.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0703    0.6810    0.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1089    0.5583   -1.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6688    0.5857   -1.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8221    2.1808   -1.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7338    1.5664   -1.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8909   -0.7105    0.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5684   -2.5957   -0.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6275    0.3685   -3.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3075   -1.1561    0.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7477   -1.3234    2.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5734    0.5163    1.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2102    1.8317    1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2680    1.1464   -1.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5831    2.3157    1.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7840   -2.8792    0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0200   -2.8628    1.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3653   -3.3831    1.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2865   -1.9106    2.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6838    1.0609    2.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0922    1.0349    2.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 12 26  2  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 32 33  2  0
  6 34  1  0
 34 35  2  0
 35  3  1  0
 32  7  1  0
 31 10  1  0
 24 14  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  5 40  1  0
  8 41  1  0
 11 42  1  0
 14 43  1  1
 16 44  1  1
 19 45  1  0
 20 46  1  6
 21 47  1  0
 22 48  1  1
 23 49  1  0
 24 50  1  6
 25 51  1  0
 28 52  1  0
 28 53  1  0
 28 54  1  0
 30 55  1  0
 34 56  1  0
 35 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-{[5-hydroxy-6-methoxy-3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxane-2-carboxylate	HMDB

Chemical Formula

C₂₃H₂₂O₁₂

Average Molecular Weight

490.4136

Monoisotopic Molecular Weight

490.111126168

IUPAC Name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-6-methoxy-3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-6-methoxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy}oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1)C1=COC2=CC(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=C(OC)C(O)=C2C1=O

InChI Identifier

InChI=1S/C23H22O12/c1-31-10-5-3-9(4-6-10)11-8-33-12-7-13(20(32-2)16(25)14(12)15(11)24)34-23-19(28)17(26)18(27)21(35-23)22(29)30/h3-8,17-19,21,23,25-28H,1-2H3,(H,29,30)/t17-,18-,19+,21-,23+/m0/s1

InChI Key

IOKMQETVPIUDOP-VLXBDIDVSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavonoid O-glycosides

Direct Parent

Isoflavonoid O-glycosides

Alternative Parents

Substituents

Isoflavonoid o-glycoside
Isoflavonoid-7-o-glycoside
4p-o-methylisoflavone
Isoflavone
Hydroxyisoflavonoid
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
O-glycosyl compound
Glycosyl compound
Chromone
Benzopyran
1-benzopyran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Beta-hydroxy acid
Pyranone
Monosaccharide
Oxane
Hydroxy acid
Monocyclic benzene moiety
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Polyol
Ether
Acetal
Carboxylic acid
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0041746)

Organ

Liver (HMDB: HMDB0041746)
Kidney (HMDB: HMDB0041746)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0041746)

Cellular substructure

Extracellular (HMDB: HMDB0041746)
Cytoplasm (HMDB: HMDB0041746)

Source

Endogenous

Endogenous (HMDB: HMDB0041746)

Plant

Plant (HMDB: HMDB0041746)

Exogenous

Food

Food (HMDB: HMDB0041746)

Exogenous (HMDB: HMDB0041746)

Process

Not Available

Role

Biological role

Waste product (HMDB: HMDB0041746)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.92 g/L	ALOGPS
logP	1.18	ALOGPS
logP	1.12	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	2.7	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	181.44 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	114.64 m³·mol⁻¹	ChemAxon
Polarizability	47.17 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	210.806	31661259
DarkChem	[M-H]-	207.754	31661259
DeepCCS	[M+H]+	209.424	30932474
DeepCCS	[M-H]-	207.599	30932474
DeepCCS	[M-2H]-	240.842	30932474
DeepCCS	[M+Na]+	215.03	30932474
AllCCS	[M+H]+	212.0	32859911
AllCCS	[M+H-H2O]+	209.9	32859911
AllCCS	[M+NH4]+	213.9	32859911
AllCCS	[M+Na]+	214.5	32859911
AllCCS	[M-H]-	208.7	32859911
AllCCS	[M+Na-2H]-	209.5	32859911
AllCCS	[M+HCOO]-	210.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Irisolidone 7-O-glucuronide	COC1=CC=C(C=C1)C1=COC2=CC(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=C(OC)C(O)=C2C1=O	5528.3	Standard polar	33892256
Irisolidone 7-O-glucuronide	COC1=CC=C(C=C1)C1=COC2=CC(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=C(OC)C(O)=C2C1=O	4010.7	Standard non polar	33892256
Irisolidone 7-O-glucuronide	COC1=CC=C(C=C1)C1=COC2=CC(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=C(OC)C(O)=C2C1=O	4436.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Irisolidone 7-O-glucuronide,1TMS,isomer #1	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=C(OC)C(O)=C3C2=O)C=C1	4214.4	Semi standard non polar	33892256
Irisolidone 7-O-glucuronide,1TMS,isomer #2	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=C(OC)C(O)=C3C2=O)C=C1	4207.4	Semi standard non polar	33892256
Irisolidone 7-O-glucuronide,1TMS,isomer #3	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=C(OC)C(O)=C3C2=O)C=C1	4210.9	Semi standard non polar	33892256
Irisolidone 7-O-glucuronide,1TMS,isomer #4	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)=C(OC)C(O)=C3C2=O)C=C1	4193.7	Semi standard non polar	33892256
Irisolidone 7-O-glucuronide,1TMS,isomer #5	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=C(OC)C(O[Si](C)(C)C)=C3C2=O)C=C1	4236.9	Semi standard non polar	33892256
Irisolidone 7-O-glucuronide,2TMS,isomer #1	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=C(OC)C(O)=C3C2=O)C=C1	4084.5	Semi standard non polar	33892256
Irisolidone 7-O-glucuronide,2TMS,isomer #10	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)=C(OC)C(O[Si](C)(C)C)=C3C2=O)C=C1	4094.1	Semi standard non polar	33892256
Irisolidone 7-O-glucuronide,2TMS,isomer #2	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)=C(OC)C(O)=C3C2=O)C=C1	4060.6	Semi standard non polar	33892256
Irisolidone 7-O-glucuronide,2TMS,isomer #3	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)=C(OC)C(O)=C3C2=O)C=C1	4071.2	Semi standard non polar	33892256
Irisolidone 7-O-glucuronide,2TMS,isomer #4	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=C(OC)C(O[Si](C)(C)C)=C3C2=O)C=C1	4089.6	Semi standard non polar	33892256
Irisolidone 7-O-glucuronide,2TMS,isomer #5	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=C(OC)C(O)=C3C2=O)C=C1	4059.1	Semi standard non polar	33892256
Irisolidone 7-O-glucuronide,2TMS,isomer #6	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=C(OC)C(O)=C3C2=O)C=C1	4053.2	Semi standard non polar	33892256
Irisolidone 7-O-glucuronide,2TMS,isomer #7	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=C(OC)C(O[Si](C)(C)C)=C3C2=O)C=C1	4068.8	Semi standard non polar	33892256
Irisolidone 7-O-glucuronide,2TMS,isomer #8	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=C(OC)C(O)=C3C2=O)C=C1	4077.0	Semi standard non polar	33892256
Irisolidone 7-O-glucuronide,2TMS,isomer #9	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=C(OC)C(O[Si](C)(C)C)=C3C2=O)C=C1	4087.8	Semi standard non polar	33892256
Irisolidone 7-O-glucuronide,3TMS,isomer #1	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)=C(OC)C(O)=C3C2=O)C=C1	4003.3	Semi standard non polar	33892256
Irisolidone 7-O-glucuronide,3TMS,isomer #10	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=C(OC)C(O[Si](C)(C)C)=C3C2=O)C=C1	4015.8	Semi standard non polar	33892256
Irisolidone 7-O-glucuronide,3TMS,isomer #2	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)=C(OC)C(O)=C3C2=O)C=C1	4025.9	Semi standard non polar	33892256
Irisolidone 7-O-glucuronide,3TMS,isomer #3	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=C(OC)C(O[Si](C)(C)C)=C3C2=O)C=C1	4020.6	Semi standard non polar	33892256
Irisolidone 7-O-glucuronide,3TMS,isomer #4	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=C(OC)C(O)=C3C2=O)C=C1	4019.3	Semi standard non polar	33892256
Irisolidone 7-O-glucuronide,3TMS,isomer #5	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)=C(OC)C(O[Si](C)(C)C)=C3C2=O)C=C1	3999.9	Semi standard non polar	33892256
Irisolidone 7-O-glucuronide,3TMS,isomer #6	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)=C(OC)C(O[Si](C)(C)C)=C3C2=O)C=C1	4005.0	Semi standard non polar	33892256
Irisolidone 7-O-glucuronide,3TMS,isomer #7	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=C(OC)C(O)=C3C2=O)C=C1	4000.9	Semi standard non polar	33892256
Irisolidone 7-O-glucuronide,3TMS,isomer #8	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=C(OC)C(O[Si](C)(C)C)=C3C2=O)C=C1	3982.4	Semi standard non polar	33892256
Irisolidone 7-O-glucuronide,3TMS,isomer #9	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=C(OC)C(O[Si](C)(C)C)=C3C2=O)C=C1	3994.2	Semi standard non polar	33892256
Irisolidone 7-O-glucuronide,4TMS,isomer #1	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=C(OC)C(O)=C3C2=O)C=C1	4014.3	Semi standard non polar	33892256
Irisolidone 7-O-glucuronide,4TMS,isomer #2	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)=C(OC)C(O[Si](C)(C)C)=C3C2=O)C=C1	3984.3	Semi standard non polar	33892256
Irisolidone 7-O-glucuronide,4TMS,isomer #3	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)=C(OC)C(O[Si](C)(C)C)=C3C2=O)C=C1	4003.6	Semi standard non polar	33892256
Irisolidone 7-O-glucuronide,4TMS,isomer #4	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=C(OC)C(O[Si](C)(C)C)=C3C2=O)C=C1	3985.1	Semi standard non polar	33892256
Irisolidone 7-O-glucuronide,4TMS,isomer #5	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=C(OC)C(O[Si](C)(C)C)=C3C2=O)C=C1	3968.0	Semi standard non polar	33892256
Irisolidone 7-O-glucuronide,5TMS,isomer #1	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=C(OC)C(O[Si](C)(C)C)=C3C2=O)C=C1	3983.1	Semi standard non polar	33892256
Irisolidone 7-O-glucuronide,1TBDMS,isomer #1	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)=C(OC)C(O)=C3C2=O)C=C1	4445.3	Semi standard non polar	33892256
Irisolidone 7-O-glucuronide,1TBDMS,isomer #2	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)=C(OC)C(O)=C3C2=O)C=C1	4450.9	Semi standard non polar	33892256
Irisolidone 7-O-glucuronide,1TBDMS,isomer #3	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)=C(OC)C(O)=C3C2=O)C=C1	4463.8	Semi standard non polar	33892256
Irisolidone 7-O-glucuronide,1TBDMS,isomer #4	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)=C(OC)C(O)=C3C2=O)C=C1	4481.2	Semi standard non polar	33892256
Irisolidone 7-O-glucuronide,1TBDMS,isomer #5	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=C(OC)C(O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C1	4506.0	Semi standard non polar	33892256
Irisolidone 7-O-glucuronide,2TBDMS,isomer #1	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)=C(OC)C(O)=C3C2=O)C=C1	4561.4	Semi standard non polar	33892256
Irisolidone 7-O-glucuronide,2TBDMS,isomer #10	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)=C(OC)C(O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C1	4590.2	Semi standard non polar	33892256
Irisolidone 7-O-glucuronide,2TBDMS,isomer #2	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)=C(OC)C(O)=C3C2=O)C=C1	4551.4	Semi standard non polar	33892256
Irisolidone 7-O-glucuronide,2TBDMS,isomer #3	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)=C(OC)C(O)=C3C2=O)C=C1	4569.2	Semi standard non polar	33892256
Irisolidone 7-O-glucuronide,2TBDMS,isomer #4	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)=C(OC)C(O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C1	4572.8	Semi standard non polar	33892256
Irisolidone 7-O-glucuronide,2TBDMS,isomer #5	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)=C(OC)C(O)=C3C2=O)C=C1	4552.8	Semi standard non polar	33892256
Irisolidone 7-O-glucuronide,2TBDMS,isomer #6	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O[Si](C)(C)C(C)(C)C)=C(OC)C(O)=C3C2=O)C=C1	4569.5	Semi standard non polar	33892256
Irisolidone 7-O-glucuronide,2TBDMS,isomer #7	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)=C(OC)C(O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C1	4572.0	Semi standard non polar	33892256
Irisolidone 7-O-glucuronide,2TBDMS,isomer #8	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)=C(OC)C(O)=C3C2=O)C=C1	4574.9	Semi standard non polar	33892256
Irisolidone 7-O-glucuronide,2TBDMS,isomer #9	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)=C(OC)C(O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C1	4596.7	Semi standard non polar	33892256
Irisolidone 7-O-glucuronide,3TBDMS,isomer #1	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)=C(OC)C(O)=C3C2=O)C=C1	4683.0	Semi standard non polar	33892256
Irisolidone 7-O-glucuronide,3TBDMS,isomer #10	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)=C(OC)C(O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C1	4688.5	Semi standard non polar	33892256
Irisolidone 7-O-glucuronide,3TBDMS,isomer #2	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)=C(OC)C(O)=C3C2=O)C=C1	4719.6	Semi standard non polar	33892256
Irisolidone 7-O-glucuronide,3TBDMS,isomer #3	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)=C(OC)C(O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C1	4673.8	Semi standard non polar	33892256
Irisolidone 7-O-glucuronide,3TBDMS,isomer #4	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O[Si](C)(C)C(C)(C)C)=C(OC)C(O)=C3C2=O)C=C1	4708.3	Semi standard non polar	33892256
Irisolidone 7-O-glucuronide,3TBDMS,isomer #5	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)=C(OC)C(O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C1	4655.8	Semi standard non polar	33892256
Irisolidone 7-O-glucuronide,3TBDMS,isomer #6	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)=C(OC)C(O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C1	4682.3	Semi standard non polar	33892256
Irisolidone 7-O-glucuronide,3TBDMS,isomer #7	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O[Si](C)(C)C(C)(C)C)=C(OC)C(O)=C3C2=O)C=C1	4687.0	Semi standard non polar	33892256
Irisolidone 7-O-glucuronide,3TBDMS,isomer #8	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)=C(OC)C(O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C1	4656.3	Semi standard non polar	33892256
Irisolidone 7-O-glucuronide,3TBDMS,isomer #9	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O[Si](C)(C)C(C)(C)C)=C(OC)C(O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C1	4667.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Irisolidone 7-O-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-05i0-9106700000-15146105348fffd2fefa	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Irisolidone 7-O-glucuronide GC-MS (2 TMS) - 70eV, Positive	splash10-01bi-9525038000-31f026b567122a4e36b2	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Irisolidone 7-O-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Irisolidone 7-O-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Irisolidone 7-O-glucuronide 10V, Positive-QTOF	splash10-01bc-0136900000-2ca960b30e009fe5c08c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Irisolidone 7-O-glucuronide 20V, Positive-QTOF	splash10-014j-0369100000-f8ac48ea2feb03ceaf36	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Irisolidone 7-O-glucuronide 40V, Positive-QTOF	splash10-05mk-1592000000-7b0c193d85fcf069dbdb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Irisolidone 7-O-glucuronide 10V, Negative-QTOF	splash10-01p9-1204900000-c646804b2f80a9a4d38b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Irisolidone 7-O-glucuronide 20V, Negative-QTOF	splash10-03dj-2359600000-62e674f8e1878d9c4c65	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Irisolidone 7-O-glucuronide 40V, Negative-QTOF	splash10-03dj-4395100000-1c08a0457d8a0e0a887f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Irisolidone 7-O-glucuronide 10V, Negative-QTOF	splash10-000i-0000900000-e419f04823d348fb2736	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Irisolidone 7-O-glucuronide 20V, Negative-QTOF	splash10-03di-2289500000-917da59e0f416bb6fae1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Irisolidone 7-O-glucuronide 40V, Negative-QTOF	splash10-08fr-9467400000-c574d703e2768d14ab7f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Irisolidone 7-O-glucuronide 10V, Positive-QTOF	splash10-01b9-0005900000-0c855d70b1d3b9ba64d3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Irisolidone 7-O-glucuronide 20V, Positive-QTOF	splash10-014i-0019400000-76ae1538342825382560	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Irisolidone 7-O-glucuronide 40V, Positive-QTOF	splash10-03xr-4339200000-9f92e1e69048bced0627	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB029916

KNApSAcK ID

Not Available

Chemspider ID

30777632

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131753196

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Neveu V, Perez-Jimenez J, Vos F, Crespy V, du Chaffaut L, Mennen L, Knox C, Eisner R, Cruz J, Wishart D, Scalbert A: Phenol-Explorer: an online comprehensive database on polyphenol contents in foods. Database (Oxford). 2010;2010:bap024. doi: 10.1093/database/bap024. Epub 2010 Jan 8. [PubMed:20428313 ]

Showing metabocard for Irisolidone 7-O-glucuronide (HMDB0041746)

MOL for HMDB0041746 (Irisolidone 7-O-glucuronide)

3D MOL for HMDB0041746 (Irisolidone 7-O-glucuronide)

3D SDF for HMDB0041746 (Irisolidone 7-O-glucuronide)

3D-SDF for HMDB0041746 (Irisolidone 7-O-glucuronide)

PDB for HMDB0041746 (Irisolidone 7-O-glucuronide)

3D PDB for HMDB0041746 (Irisolidone 7-O-glucuronide)

SMILES for HMDB0041746 (Irisolidone 7-O-glucuronide)

INCHI for HMDB0041746 (Irisolidone 7-O-glucuronide)

Structure for HMDB0041746 (Irisolidone 7-O-glucuronide)

3D Structure for HMDB0041746 (Irisolidone 7-O-glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra